2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide

C23H21ClN6O3S2 — CID 3888707

IUPAC2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H21ClN6O3S2/c24-14-5-3-6-15(11-14)30-20(18-8-4-10-33-18)28-29-23(30)35-13-19-26-17(12-34-19)22(32)27-16-7-1-2-9-25-21(16)31/h3-6,8,10-12,16H,1-2,7,9,13H2,(H,25,31)(H,27,32)
InChIKeyNSITXESTRVCRPO-UHFFFAOYSA-N
MW529.05 g/mol
LogP4.33
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide

2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3888707) has the molecular formula C23H21ClN6O3S2 and a molecular weight of 529.05 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID3888707
Molecular FormulaC23H21ClN6O3S2
Molecular Weight529.05 g/mol
Exact Mass528.08
IUPAC Name2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H21ClN6O3S2/c24-14-5-3-6-15(11-14)30-20(18-8-4-10-33-18)28-29-23(30)35-13-19-26-17(12-34-19)22(32)27-16-7-1-2-9-25-21(16)31/h3-6,8,10-12,16H,1-2,7,9,13H2,(H,25,31)(H,27,32)
InChIKeyNSITXESTRVCRPO-UHFFFAOYSA-N
XLogP4.33
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.05
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 3559705
N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3997059
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 3490711
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 3521861
[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3523385
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200612
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4316997
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 5040069
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4566955
2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3883967
2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3905974
2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3265050

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide (CID 3888707) is 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide is O=C(NC1CCCCNC1=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is NSITXESTRVCRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3S2/c24-14-5-3-6-15(11-14)30-20(18-8-4-10-33-18)28-29-23(30)35-13-19-26-17(12-34-19)22(32)27-16-7-1-2-9-25-21(16)31/h3-6,8,10-12,16H,1-2,7,9,13H2,(H,25,31)(H,27,32).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 529.05 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3888707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).